#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:25:04 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/82/7238274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7238274
loop_
_publ_author_name
'Ou, Yong-Cong'
'Liu, Wen-Ting'
'Leng, Ji-Dong'
'Lin, Zhuo-Jia'
'Tong, Ming-Liang'
_publ_section_title
;
 Coordination polymers of the conformation-flexible
 1,2,4,5-cyclohexanetetracarboxylate: synthesis, structures and
 transforming mechanism studies
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3748
_journal_paper_doi               10.1039/c003764h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C34 H36 Co2 N4 O14'
_chemical_formula_weight         842.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5613(13)
_cell_length_b                   24.646(5)
_cell_length_c                   11.088(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1769.7(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14158
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3802
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+0.8302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                1984
_reflns_number_total             3802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003764h.txt
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7238274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.59638(11) 0.12696(3) 0.76601(7) 0.0489(3) Uani 1 1 d .
N1 N 0.8398(6) 0.17636(16) 0.8569(4) 0.0485(10) Uani 1 1 d .
N2 N 0.4642(7) 0.20387(17) 0.7411(4) 0.0506(11) Uani 1 1 d .
O1 O 0.3327(6) 0.08905(15) 0.6799(4) 0.0626(10) Uani 1 1 d .
O2 O 0.3165(7) 0.02385(18) 0.8150(4) 0.0831(14) Uani 1 1 d .
O3 O -0.2059(7) 0.06128(15) 0.7344(4) 0.0691(11) Uani 1 1 d .
O4 O -0.2509(6) 0.12701(15) 0.6028(4) 0.0679(11) Uani 1 1 d .
O1W O 0.5365(6) 0.10169(14) 0.9352(4) 0.0630(10) Uani 1 1 d D
H1WA H 0.6487 0.0992 0.9853 0.076 Uiso 1 1 d RD
H1WB H 0.4786 0.0707 0.9289 0.076 Uiso 1 1 d RD
O2W O 0.8511(8) 0.06453(18) 1.1027(5) 0.1024(17) Uani 1 1 d D
H2WA H 0.9545 0.0557 1.0697 0.123 Uiso 1 1 d RD
H2WB H 0.7985 0.0363 1.1294 0.123 Uiso 1 1 d RD
O3W O 1.2661(11) 0.0418(2) 1.1625(9) 0.170(4) Uani 1 1 d D
H3WA H 1.3924 0.0479 1.1587 0.204 Uiso 1 1 d RD
H3WB H 1.2684 0.0110 1.1975 0.204 Uiso 1 1 d RD
C1 C 0.1047(8) 0.0145(2) 0.6236(6) 0.0587(15) Uani 1 1 d .
H1A H 0.0323 -0.0111 0.6694 0.070 Uiso 1 1 calc R
C2 C -0.0555(9) 0.0516(2) 0.5530(5) 0.0568(14) Uani 1 1 d .
H2A H 0.0140 0.0774 0.5061 0.068 Uiso 1 1 calc R
C3 C -0.2122(8) 0.0179(2) 0.4630(6) 0.0641(16) Uani 1 1 d .
H3A H -0.2867 -0.0066 0.5089 0.077 Uiso 1 1 calc R
H3B H -0.3118 0.0421 0.4164 0.077 Uiso 1 1 calc R
C4 C 0.2610(9) 0.0445(2) 0.7143(6) 0.0597(15) Uani 1 1 d .
C5 C -0.1769(9) 0.0827(2) 0.6339(5) 0.0541(14) Uani 1 1 d .
C6 C 1.0226(9) 0.1619(2) 0.9148(5) 0.0580(14) Uani 1 1 d .
H6 H 1.0425 0.1279 0.9122 0.070 Uiso 1 1 d R
C7 C 1.1669(9) 0.1983(2) 0.9715(6) 0.0643(16) Uani 1 1 d .
H7 H 1.2935 0.1861 1.0125 0.077 Uiso 1 1 calc R
C8 C 1.1214(10) 0.2527(2) 0.9667(6) 0.0690(18) Uani 1 1 d .
H8 H 1.1999 0.2769 1.0038 0.083 Uiso 1 1 d R
C9 C 0.9297(10) 0.2701(2) 0.9048(5) 0.0585(15) Uani 1 1 d .
C10 C 0.7905(9) 0.2302(2) 0.8515(5) 0.0496(13) Uani 1 1 d .
C11 C 0.5915(9) 0.2447(2) 0.7881(5) 0.0523(13) Uani 1 1 d .
C12 C 0.5335(11) 0.2995(2) 0.7760(6) 0.0640(17) Uani 1 1 d .
C13 C 0.3368(12) 0.3103(3) 0.7115(7) 0.083(2) Uani 1 1 d .
H13 H 0.3038 0.3437 0.7077 0.099 Uiso 1 1 d R
C14 C 0.2116(12) 0.2691(3) 0.6650(6) 0.082(2) Uani 1 1 d .
H14 H 0.0800 0.2764 0.6231 0.098 Uiso 1 1 calc R
C15 C 0.2804(9) 0.2164(2) 0.6803(6) 0.0634(16) Uani 1 1 d .
H15 H 0.1931 0.1916 0.6567 0.076 Uiso 1 1 d R
C16 C 0.8659(12) 0.3259(2) 0.8901(7) 0.077(2) Uani 1 1 d .
H16 H 0.9556 0.3532 0.9233 0.093 Uiso 1 1 calc R
C17 C 0.6784(13) 0.3392(2) 0.8288(7) 0.078(2) Uani 1 1 d .
H17 H 0.6423 0.3756 0.8208 0.093 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1W 90.90(16) . .
O1 Co1 N2 92.90(16) . .
O1W Co1 N2 104.94(16) . .
O1 Co1 N1 171.41(15) . .
O1W Co1 N1 88.89(16) . .
N2 Co1 N1 78.87(16) . .
O1 Co1 O3 93.85(15) . 1_655
O1W Co1 O3 97.43(17) . 1_655
N2 Co1 O3 156.51(18) . 1_655
N1 Co1 O3 94.69(16) . 1_655
O1 Co1 O4 94.50(16) . 1_655
O1W Co1 O4 156.94(15) . 1_655
N2 Co1 O4 97.17(15) . 1_655
N1 Co1 O4 89.01(16) . 1_655
O3 Co1 O4 59.88(16) 1_655 1_655
O1 Co1 C5 93.73(16) . 1_655
O1W Co1 C5 128.06(18) . 1_655
N2 Co1 C5 126.37(19) . 1_655
N1 Co1 C5 93.16(17) . 1_655
O3 Co1 C5 30.66(16) 1_655 1_655
O4 Co1 C5 29.26(16) 1_655 1_655
C6 N1 C10 118.4(5) . .
C6 N1 Co1 129.2(4) . .
C10 N1 Co1 112.4(3) . .
C15 N2 C11 118.6(5) . .
C15 N2 Co1 127.3(4) . .
C11 N2 Co1 114.0(3) . .
C4 O1 Co1 125.0(4) . .
C5 O3 Co1 90.6(3) . 1_455
C5 O4 Co1 88.9(4) . 1_455
Co1 O1W H1WA 110.0 . .
Co1 O1W H1WB 110.1 . .
H1WA O1W H1WB 108.5 . .
H2WA O2W H2WB 109.7 . .
H3WA O3W H3WB 103.6 . .
C3 C1 C4 110.2(5) 3_556 .
C3 C1 C2 110.4(5) 3_556 .
C4 C1 C2 113.0(5) . .
C3 C1 H1A 107.7 3_556 .
C4 C1 H1A 107.7 . .
C2 C1 H1A 107.7 . .
C5 C2 C1 113.0(5) . .
C5 C2 C3 107.3(4) . .
C1 C2 C3 110.0(4) . .
C5 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
C1 C3 C2 111.3(4) 3_556 .
C1 C3 H3A 109.4 3_556 .
C2 C3 H3A 109.4 . .
C1 C3 H3B 109.4 3_556 .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O2 C4 O1 124.0(5) . .
O2 C4 C1 118.3(5) . .
O1 C4 C1 117.8(6) . .
O4 C5 O3 120.5(5) . .
O4 C5 C2 120.8(6) . .
O3 C5 C2 118.6(5) . .
O4 C5 Co1 61.9(3) . 1_455
O3 C5 Co1 58.8(3) . 1_455
C2 C5 Co1 174.4(4) . 1_455
N1 C6 C7 123.5(5) . .
N1 C6 H6 112.6 . .
C7 C6 H6 124.0 . .
C8 C7 C6 119.2(6) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 119.5(5) . .
C7 C8 H8 123.7 . .
C9 C8 H8 116.7 . .
C8 C9 C10 117.5(5) . .
C8 C9 C16 124.8(6) . .
C10 C9 C16 117.6(6) . .
N1 C10 C9 121.9(5) . .
N1 C10 C11 117.2(5) . .
C9 C10 C11 120.8(5) . .
N2 C11 C12 122.4(6) . .
N2 C11 C10 117.5(5) . .
C12 C11 C10 120.1(6) . .
C13 C12 C11 116.5(6) . .
C13 C12 C17 125.5(6) . .
C11 C12 C17 118.0(6) . .
C14 C13 C12 120.4(6) . .
C14 C13 H13 124.9 . .
C12 C13 H13 114.6 . .
C13 C14 C15 119.6(7) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N2 C15 C14 122.5(6) . .
N2 C15 H15 120.3 . .
C14 C15 H15 116.8 . .
C17 C16 C9 121.0(6) . .
C17 C16 H16 119.5 . .
C9 C16 H16 119.5 . .
C16 C17 C12 122.4(6) . .
C16 C17 H17 118.8 . .
C12 C17 H17 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.061(4) .
Co1 O1W 2.073(4) .
Co1 N2 2.084(4) .
Co1 N1 2.128(4) .
Co1 O3 2.138(4) 1_655
Co1 O4 2.205(4) 1_655
Co1 C5 2.500(6) 1_655
N1 C6 1.315(7) .
N1 C10 1.365(6) .
N2 C15 1.320(7) .
N2 C11 1.358(7) .
O1 C4 1.276(7) .
O2 C4 1.228(7) .
O3 C5 1.275(7) .
O3 Co1 2.138(4) 1_455
O4 C5 1.222(6) .
O4 Co1 2.205(4) 1_455
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8501 .
O2W H2WB 0.8499 .
O3W H3WA 0.8500 .
O3W H3WB 0.8501 .
C1 C3 1.508(7) 3_556
C1 C4 1.509(8) .
C1 C2 1.512(7) .
C1 H1A 0.9800 .
C2 C5 1.502(8) .
C2 C3 1.554(7) .
C2 H2A 0.9800 .
C3 C1 1.508(7) 3_556
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 Co1 2.500(6) 1_455
C6 C7 1.380(7) .
C6 H6 0.8500 .
C7 C8 1.372(8) .
C7 H7 0.9300 .
C8 C9 1.400(9) .
C8 H8 0.8500 .
C9 C10 1.407(7) .
C9 C16 1.438(8) .
C10 C11 1.425(8) .
C11 C12 1.403(7) .
C12 C13 1.397(10) .
C12 C17 1.423(9) .
C13 C14 1.354(10) .
C13 H13 0.8498 .
C14 C15 1.377(8) .
C14 H14 0.9300 .
C15 H15 0.8497 .
C16 C17 1.346(10) .
C16 H16 0.9300 .
C17 H17 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2W 0.85 1.91 2.705(6) 156.0 .
O1W H1WB O2 0.85 1.91 2.631(5) 142.4 .
O2W H2WA O3W 0.85 2.16 2.755(9) 126.5 .
O2W H2WB O2 0.85 1.82 2.666(6) 179.3 3_657
O3W H3WA O2 0.85 2.58 3.156(8) 125.6 3_757
O3W H3WB O3 0.85 2.00 2.839(7) 167.2 3_657
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Co1 N1 C6 162.2(10) . .
O1W Co1 N1 C6 73.5(5) . .
N2 Co1 N1 C6 179.0(5) . .
O3 Co1 N1 C6 -23.9(5) 1_655 .
O4 Co1 N1 C6 -83.5(5) 1_655 .
C5 Co1 N1 C6 -54.6(5) 1_655 .
O1 Co1 N1 C10 -17.7(13) . .
O1W Co1 N1 C10 -106.4(4) . .
N2 Co1 N1 C10 -0.9(3) . .
O3 Co1 N1 C10 156.3(4) 1_655 .
O4 Co1 N1 C10 96.6(4) 1_655 .
C5 Co1 N1 C10 125.6(4) 1_655 .
O1 Co1 N2 C15 -4.6(5) . .
O1W Co1 N2 C15 -96.4(5) . .
N1 Co1 N2 C15 177.8(5) . .
O3 Co1 N2 C15 101.9(6) 1_655 .
O4 Co1 N2 C15 90.3(5) 1_655 .
C5 Co1 N2 C15 92.1(5) 1_655 .
O1 Co1 N2 C11 179.4(4) . .
O1W Co1 N2 C11 87.7(4) . .
N1 Co1 N2 C11 1.9(3) . .
O3 Co1 N2 C11 -74.0(6) 1_655 .
O4 Co1 N2 C11 -85.7(4) 1_655 .
C5 Co1 N2 C11 -83.8(4) 1_655 .
O1W Co1 O1 C4 -35.1(5) . .
N2 Co1 O1 C4 -140.1(5) . .
N1 Co1 O1 C4 -123.6(11) . .
O3 Co1 O1 C4 62.4(5) 1_655 .
O4 Co1 O1 C4 122.5(5) 1_655 .
C5 Co1 O1 C4 93.2(5) 1_655 .
C3 C1 C2 C5 176.6(5) 3_556 .
C4 C1 C2 C5 -59.4(7) . .
C3 C1 C2 C3 56.8(7) 3_556 .
C4 C1 C2 C3 -179.3(5) . .
C5 C2 C3 C1 179.4(5) . 3_556
C1 C2 C3 C1 -57.3(7) . 3_556
Co1 O1 C4 O2 14.5(9) . .
Co1 O1 C4 C1 -163.1(3) . .
C3 C1 C4 O2 -96.6(7) 3_556 .
C2 C1 C4 O2 139.4(6) . .
C3 C1 C4 O1 81.1(7) 3_556 .
C2 C1 C4 O1 -42.9(7) . .
Co1 O4 C5 O3 -3.8(5) 1_455 .
Co1 O4 C5 C2 174.4(5) 1_455 .
Co1 O3 C5 O4 3.9(6) 1_455 .
Co1 O3 C5 C2 -174.3(4) 1_455 .
C1 C2 C5 O4 151.9(5) . .
C3 C2 C5 O4 -86.7(6) . .
C1 C2 C5 O3 -29.9(7) . .
C3 C2 C5 O3 91.5(6) . .
C1 C2 C5 Co1 -91(4) . 1_455
C3 C2 C5 Co1 31(5) . 1_455
C10 N1 C6 C7 0.6(8) . .
Co1 N1 C6 C7 -179.3(4) . .
N1 C6 C7 C8 -1.0(9) . .
C6 C7 C8 C9 0.2(9) . .
C7 C8 C9 C10 0.9(8) . .
C7 C8 C9 C16 -178.0(6) . .
C6 N1 C10 C9 0.6(8) . .
Co1 N1 C10 C9 -179.5(4) . .
C6 N1 C10 C11 180.0(5) . .
Co1 N1 C10 C11 -0.1(6) . .
C8 C9 C10 N1 -1.4(8) . .
C16 C9 C10 N1 177.7(5) . .
C8 C9 C10 C11 179.3(5) . .
C16 C9 C10 C11 -1.7(8) . .
C15 N2 C11 C12 0.9(8) . .
Co1 N2 C11 C12 177.3(4) . .
C15 N2 C11 C10 -178.9(5) . .
Co1 N2 C11 C10 -2.6(6) . .
N1 C10 C11 N2 1.8(7) . .
C9 C10 C11 N2 -178.8(5) . .
N1 C10 C11 C12 -178.0(5) . .
C9 C10 C11 C12 1.3(8) . .
N2 C11 C12 C13 -0.6(8) . .
C10 C11 C12 C13 179.3(5) . .
N2 C11 C12 C17 180.0(5) . .
C10 C11 C12 C17 -0.2(8) . .
C11 C12 C13 C14 0.5(10) . .
C17 C12 C13 C14 180.0(7) . .
C12 C13 C14 C15 -0.9(11) . .
C11 N2 C15 C14 -1.3(9) . .
Co1 N2 C15 C14 -177.1(5) . .
C13 C14 C15 N2 1.3(11) . .
C8 C9 C16 C17 179.9(6) . .
C10 C9 C16 C17 0.9(9) . .
C9 C16 C17 C12 0.2(10) . .
C13 C12 C17 C16 180.0(7) . .
C11 C12 C17 C16 -0.6(10) . .
